CID 21721978

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H28O14
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C31H28O14/c1-41-23-8-14(2-5-18(23)33)3-7-26(37)42-13-25-28(38)29(39)30(40)31(45-25)43-16-10-20(35)27-21(36)12-22(44-24(27)11-16)15-4-6-17(32)19(34)9-15/h2-12,25,28-35,38-40H,13H2,1H3/b7-3+/t25-,28-,29+,30-,31-/m1/s1
InChIKey
YUOAFHLRJCYEDE-PDXMVJPDSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1479 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.15518 240.3
[M+Na]+ 647.13712 246.2
[M-H]- 623.14062 238.5
[M+NH4]+ 642.18172 242.8
[M+K]+ 663.11106 238.2
[M+H-H2O]+ 607.14516 228.8
[M+HCOO]- 669.14610 244.6
[M+CH3COO]- 683.16175 259.3
[M+Na-2H]- 645.12257 261.9
[M]+ 624.14735 256.1
[M]- 624.14845 256.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.